The CP2K project : input section NMR

Section NMR

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%PROPERTIES%LINRES%NMR.

The chemical shift is calculated by DFPT. This section can not be repeated and can be optional.

Subsections

Section keywords

Keyword descriptions

_SECTION_PARAMETERS_
&NMR T
controls the activation of the nmr calculation
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
INTERPOLATE_SHIFT
INTERPOLATE_SHIFT T
Calculate the soft part of the chemical shift by interpolation
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
NICS
NICS
Calculate the chemical shift in a set of points given from an external file
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
NICS_FILE_NAME
NICS_FILE_NAME nics_file
Name of the file with the NICS points coordinates
This optional keyword expects a string. Default value: nics_file
RESTART_NMR
RESTART_NMR
Restart the NMR calculation from a previous run (NOT WORKING YET)
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
SHIFT_GAPW_RADIUS
SHIFT_GAPW_RADIUS 20.0
While computing the local part of the shift (GAPW), the integration is restricted to nuclei that are within this radius.
This optional keyword expects a real. Default unit: [angstrom], default value: 6.0000000000000000E+01 angstrom


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